1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one

C16H11ClFNOS — CID 143446654

IUPAC1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)N=C(Cl)c1cc(F)ccc1S2
InChIInChI=1S/C16H11ClFNOS/c1-2-13(20)9-3-5-15-12(7-9)19-16(17)11-8-10(18)4-6-14(11)21-15/h3-8H,2H2,1H3
InChIKeyRVJIOWNQHKYKDO-UHFFFAOYSA-N
MW319.79 g/mol
LogP5.20
Rot. Bonds2

About 1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one

1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one (PubChem CID 143446654) has the molecular formula C16H11ClFNOS and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one
PubChem CID143446654
Molecular FormulaC16H11ClFNOS
Molecular Weight319.79 g/mol
Exact Mass319.02
IUPAC Name1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)N=C(Cl)c1cc(F)ccc1S2
InChIInChI=1S/C16H11ClFNOS/c1-2-13(20)9-3-5-15-12(7-9)19-16(17)11-8-10(18)4-6-14(11)21-15/h3-8H,2H2,1H3
InChIKeyRVJIOWNQHKYKDO-UHFFFAOYSA-N
XLogP5.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.79
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzothiazepine, 13
CID 42617998
6-Chlorobenzo(a)phenothiazin-5-one
CID 626799
6-Chloro-10-(trifluoromethyl)-5H-benzo[a]phenothiazin-5-one
CID 12321210
1-[3-Amino-4-(2,4-difluorophenyl)sulfanylphenyl]ethanone
CID 9993747
(E)-11-Chloro-N-(2-fluoroethyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 42641243
6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
CID 42641354
N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641355
(E)-N-Butyl-11-chloro-3-fluorodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 42641357
6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641469
6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871826
6-(3-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871960
6-Chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
CID 58872030

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one?
The IUPAC name of 1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one (CID 143446654) is 1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one.
What is the SMILES notation for 1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one?
The canonical SMILES for 1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one is CCC(=O)c1ccc2c(c1)N=C(Cl)c1cc(F)ccc1S2.
What is the InChIKey of 1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one?
The InChIKey is RVJIOWNQHKYKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNOS/c1-2-13(20)9-3-5-15-12(7-9)19-16(17)11-8-10(18)4-6-14(11)21-15/h3-8H,2H2,1H3.
What are the key properties of 1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one?
1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one has a molecular weight of 319.79 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one is sourced from PubChem (CID 143446654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).